Self-assembly of neutral and ionic surfactants: An off-lattice Monte Carlo approach

1998 ◽  
Vol 108 (24) ◽  
pp. 10281-10293 ◽  
Author(s):  
Aniket Bhattacharya ◽  
S. D. Mahanti ◽  
Amitabha Chakrabarti
Keyword(s):  
Monte Carlo ◽  
Self Assembly ◽  
Ionic Surfactants ◽  
Monte Carlo Approach ◽  
Lattice Monte Carlo

Understanding the impact of crystal lamellae organization on small molecule diffusion using a Monte Carlo approach

MRS Advances ◽  
2020 ◽  
Vol 5 (52-53) ◽  
pp. 2737-2749
Author(s):  
Falk Hoffmann ◽  
Rainhard Machatschek ◽  
Andreas Lendlein
Keyword(s):  
Monte Carlo ◽  
Small Molecules ◽  
Polymer Systems ◽  
Monte Carlo Approach ◽  
Crystalline Polymers ◽  
Lattice Monte Carlo ◽  
Physicochemical Processes ◽  
Functional Behavior ◽  
Internal Morphology ◽  
The Impact

AbstractMany physicochemical processes depend on the diffusion of small molecules through solid materials. While crystallinity in polymers is advantageous with respect to structure performance, diffusion in such materials is difficult to predict. Here, we investigate the impact of crystal morphology and organization on the diffusion of small molecules using a lattice Monte Carlo approach. Interestingly, diffusion determined with this model does not depend on the internal morphology of the semi-crystalline regions. The obtained insight is highly valuable for developing predictive models for all processes in semi-crystalline polymers involving mass transport, like polymer degradation or drug release, and provide design criteria for the time-dependent functional behavior of multifunctional polymer systems.

Self-Assembly of Heteroarm Star Copolymers Studied by Lattice Monte Carlo Simulation

2008 ◽  
Vol 73 (3) ◽  
pp. 358-371 ◽  
Author(s):  
Jitka Havránková ◽  
Zuzana Limpouchová ◽  
Karel Procházka
Keyword(s):  
Monte Carlo ◽  
Self Assembly ◽  
The Self ◽  
Lattice Monte Carlo ◽  
Selective Solvents ◽  
Simple Cubic ◽  
Star Copolymers ◽  
Association Behavior ◽  
Recognition Criterion ◽  
Self Avoiding Walks

Results of lattice Monte Carlo simulations on the self-assembly of heteroarm star copolymers in strongly selective solvents (athermal for A arms and considerably bad for B arms) are presented. The arms are modeled as the self-avoiding walks on a simple cubic lattice tethered to the point. A modified simulation algorithm and an improved recognition criterion of associated structures developed in our previous study are used. The paper is a continuation of our systematic study of heteroarm star copolymers and focuses on the effect of the ratio of numbers of soluble to insoluble arms and the distribution of A and B segments in short or long arms on the self-assembly. It confirms the predictable effect of the soluble-to-insoluble arm number ratio on the association behavior. Nevertheless, the comparison of results for different architectures with the same numbers of soluble and insoluble segments, but different lengths of soluble and insoluble arms shows a strong effect of the distribution of A and B segments in different arms.

Designing 2D covalent networks with lattice Monte Carlo simulations: precursor self-assembly

2021 ◽  
Vol 23 (10) ◽  
pp. 5780-5796
Author(s):  
Jakub Lisiecki ◽  
Paweł Szabelski
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
Self Assembly ◽  
Theoretical Calculations ◽  
Lattice Monte Carlo ◽  
Halogen Atoms ◽  
Multiple Outputs ◽  
Metal Organic ◽  
Organic Precursors

Theoretical calculations predicted multiple outputs of the surface-confined self-assembly of metal–organic precursors comprising naphthalene monomeric units with differently distributed halogen atoms.

scholarly journals Off-Lattice Monte-Carlo Approach for Studying Nucleation and Evaporation Phenomena at the Molecular Scale

Materials ◽  
2021 ◽  
Vol 14 (9) ◽  
pp. 2092
Author(s):  
Panagiotis E. Theodorakis ◽  
Yongjie Wang ◽  
Aiqiang Chen ◽  
Bin Liu
Keyword(s):  
Monte Carlo ◽  
Droplet Formation ◽  
Coarse Grained ◽  
Monte Carlo Approach ◽  
Lattice Monte Carlo ◽  
Research Areas ◽  
Droplet Nucleation ◽  
Proposed Model ◽  
Wide Range ◽  
Molecular Scale

Droplet nucleation and evaporation are ubiquitous in nature and many technological applications, such as phase-change cooling and boiling heat transfer. So far, the description of these phenomena at the molecular scale has posed challenges for modelling with most of the models being implemented on a lattice. Here, we propose an off-lattice Monte-Carlo approach combined with a grid that can be used for the investigation of droplet formation and evaporation. We provide the details of the model, its implementation as Python code, and results illustrating its dependence on various parameters. The method can be easily extended for any force-field (e.g., coarse-grained, all-atom models, and external fields, such as gravity and electric field). Thus, we anticipate that the proposed model will offer opportunities for a wide range of studies in various research areas involving droplet formation and evaporation and will also form the basis for further method developments for the molecular modelling of such phenomena.

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